Mrv0541 05061310122D          

 36 40  0  0  0  0            999 V2000
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    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0714    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
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  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
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 32 11  1  0  0  0  0
 33  7  1  0  0  0  0
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 35 10  1  0  0  0  0
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 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031472

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)

> <INCHI_KEY>
QZRLCSNTKHSVAP-UHFFFAOYSA-N

> <FORMULA>
C23H20O13

> <MOLECULAR_WEIGHT>
504.3971

> <EXACT_MASS>
504.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96958638159021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.5516974090000001

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.77274473424368

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1520835665916294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833936

> <JCHEM_POLAR_SURFACE_AREA>
190.66999999999993

> <JCHEM_REFRACTIVITY>
115.43029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gomphrenol 3-methylether 4'-glucuronide

$$$$